2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide

C12H12FN3OS — CID 113295875

IUPAC2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
SMILESCc1cc(CNc2ccc(C(N)=S)c(F)c2)on1
InChIInChI=1S/C12H12FN3OS/c1-7-4-9(17-16-7)6-15-8-2-3-10(12(14)18)11(13)5-8/h2-5,15H,6H2,1H3,(H2,14,18)
InChIKeyUCIPGPSVFOASAZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.37
Rot. Bonds4

About 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide

2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide (PubChem CID 113295875) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
PubChem CID113295875
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
SMILESCc1cc(CNc2ccc(C(N)=S)c(F)c2)on1
InChIInChI=1S/C12H12FN3OS/c1-7-4-9(17-16-7)6-15-8-2-3-10(12(14)18)11(13)5-8/h2-5,15H,6H2,1H3,(H2,14,18)
InChIKeyUCIPGPSVFOASAZ-UHFFFAOYSA-N
XLogP2.37
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 55234103
2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 115368501
3-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]aniline
CID 126782089
2-fluoro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
CID 113295803
2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547170
2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
CID 115368302
4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
CID 62376804
2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 113323939
3-amino-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzamide
CID 112578680
4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzoic acid
CID 55181754
2-chloro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-4-amine
CID 103756549
3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide
CID 115368202

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide (CID 113295875) is 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide is Cc1cc(CNc2ccc(C(N)=S)c(F)c2)on1.
What is the InChIKey of 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide?
The InChIKey is UCIPGPSVFOASAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-7-4-9(17-16-7)6-15-8-2-3-10(12(14)18)11(13)5-8/h2-5,15H,6H2,1H3,(H2,14,18).
What are the key properties of 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide?
2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide has a molecular weight of 265.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 113295875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).